ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate

C24H28ClN5O2 — CID 55828227

IUPACethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3c(C)nn(Cc4ccccc4)c3Cl)CC2)nc1
InChIInChI=1S/C24H28ClN5O2/c1-3-32-24(31)20-9-10-22(26-15-20)29-13-11-28(12-14-29)17-21-18(2)27-30(23(21)25)16-19-7-5-4-6-8-19/h4-10,15H,3,11-14,16-17H2,1-2H3
InChIKeyQFXFUBMHXZRHJL-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.79
Rot. Bonds7

About ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 55828227) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID55828227
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Nameethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3c(C)nn(Cc4ccccc4)c3Cl)CC2)nc1
InChIInChI=1S/C24H28ClN5O2/c1-3-32-24(31)20-9-10-22(26-15-20)29-13-11-28(12-14-29)17-21-18(2)27-30(23(21)25)16-19-7-5-4-6-8-19/h4-10,15H,3,11-14,16-17H2,1-2H3
InChIKeyQFXFUBMHXZRHJL-UHFFFAOYSA-N
XLogP3.79
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33372876
ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526112
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33373036
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 55828227) is ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(Cc3c(C)nn(Cc4ccccc4)c3Cl)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is QFXFUBMHXZRHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-3-32-24(31)20-9-10-22(26-15-20)29-13-11-28(12-14-29)17-21-18(2)27-30(23(21)25)16-19-7-5-4-6-8-19/h4-10,15H,3,11-14,16-17H2,1-2H3.
What are the key properties of ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 453.97 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 55828227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).